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108527-83-9

108527-83-9 | AC-93253 iodide

CAS No: 108527-83-9 Catalog No: AG007UIH MDL No:

Product Description

Catalog Number:
AG007UIH
Chemical Name:
AC-93253 iodide
CAS Number:
108527-83-9
Molecular Formula:
C23H25IN2S
Molecular Weight:
488.4275
IUPAC Name:
3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium;iodide
InChI:
InChI=1S/C23H25N2S.HI/c1-5-25-19-13-8-9-14-20(19)26-22(25)16-10-15-21-23(2,3)17-11-6-7-12-18(17)24(21)4;/h6-16H,5H2,1-4H3;1H/q+1;/p-1
InChI Key:
TWBRXRGFFUATNI-UHFFFAOYSA-M
SMILES:
CC[n+]1c(/C=C/C=C\2/N(C)c3c(C2(C)C)cccc3)sc2c1cccc2.[I-]

Properties

Complexity:
567  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2  
Exact Mass:
488.078g/mol
Formal Charge:
0
Heavy Atom Count:
27  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
488.431g/mol
Monoisotopic Mass:
488.078g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
35.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0

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